BioLiP

PDB

BioLiP

PDB CCD ID:

A1B3Q

Number of entries in BioLiP:

Chemical formula:

C15 H18 N2 O2 S

InChI:

InChI=1S/C15H18N2O2S/c16-14(18)10-4-3-7-17(8-10)15(19)12-9-20-13-6-2-1-5-11(12)13/h1-2,5-6,10,12H,3-4,7-9H2,(H2,16,18)/t10-,12-/m0/s1

InChIKey:

BHNNBJPWVZNUPG-JQWIXIFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)[C@H]2CSc3ccccc23
ACDLabs 14.52	NC(=O)C1CCCN(C1)C(=O)C1CSc2ccccc21
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)[CH]2CSc3ccccc23
OpenEye OEToolkits 3.1.0.0	c1ccc2c(c1)C(CS2)C(=O)N3CCCC(C3)C(=O)N
OpenEye OEToolkits 3.1.0.0	c1ccc2c(c1)[C@H](CS2)C(=O)N3CCC[C@@H](C3)C(=O)N

Name:

(3S)-1-[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]piperidine-3-carboxamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).